4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide

C21H20N2O5S — CID 19505427

IUPAC4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(COc2cc(C)cc(C)c2)cs1
InChIInChI=1S/C21H20N2O5S/c1-13-6-14(2)8-17(7-13)28-11-15-9-20(29-12-15)21(24)22-18-5-4-16(23(25)26)10-19(18)27-3/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyQCJPOZSLMBHFPB-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.11
Rot. Bonds7

About 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide

4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide (PubChem CID 19505427) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
PubChem CID19505427
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(COc2cc(C)cc(C)c2)cs1
InChIInChI=1S/C21H20N2O5S/c1-13-6-14(2)8-17(7-13)28-11-15-9-20(29-12-15)21(24)22-18-5-4-16(23(25)26)10-19(18)27-3/h4-10,12H,11H2,1-3H3,(H,22,24)
InChIKeyQCJPOZSLMBHFPB-UHFFFAOYSA-N
XLogP5.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-4-nitrophenyl)-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19498978
4-[(2-chloro-5-methylphenoxy)methyl]-N-(2-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 19488811
N-(4-methylphenyl)-4-[(4-nitrophenoxy)methyl]thiophene-2-carboxamide
CID 19500834
N-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenoxy)methyl]thiophene-2-carboxamide
CID 19500938
N-(2-chloro-4-nitrophenyl)-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19505163
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
N-(2-chloro-5-nitrophenyl)-4-(phenoxymethyl)thiophene-2-carboxamide
CID 19490913
4-[(3,5-dimethylphenoxy)methyl]-N-(3-methoxyphenyl)thiophene-2-carboxamide
CID 19505415
N-(2-chloro-5-nitrophenyl)-4-[(2,6-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19488613
2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 92644824
4-[(3,5-dimethylphenoxy)methyl]-N-(3-methylphenyl)thiophene-2-carboxamide
CID 19505455
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 26429979

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide?
The IUPAC name of 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide (CID 19505427) is 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide is COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(COc2cc(C)cc(C)c2)cs1.
What is the InChIKey of 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide?
The InChIKey is QCJPOZSLMBHFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-6-14(2)8-17(7-13)28-11-15-9-20(29-12-15)21(24)22-18-5-4-16(23(25)26)10-19(18)27-3/h4-10,12H,11H2,1-3H3,(H,22,24).
What are the key properties of 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide?
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 19505427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).